Mrv1533006041517152D          
 
  5  4  0  0  1  0            999 V2000
   15.6859   -9.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9748  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3970  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6859   -8.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219   -9.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004544

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1

> <INCHI_KEY>
HXKKHQJGJAFBHI-GSVOUGTGSA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.111

> <EXACT_MASS>
75.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.453026520908267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-aminopropan-2-ol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.304407312926593

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
20.6299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-1-amino-2-propanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isopropanolamine dodecylbenzene sulfonate

> <CAS>
42504-46-1

> <SYNONYMS>
1-AMINO-2-PROPANOL; 1-Amino-2-propanol; 2-Propanol, 1-amino-; Isooctadecanoic acid, compd. with 1-amino-2-propanol (1:1)

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